| ID | Name | Module | Toolchain | Instruction set |
|---|---|---|---|---|
| 18 | GROMACS.cuda | gromacs/2021.2 | gomklc-2020a | avx512 |
| 22 | GROMACS.cuda | gromacs/2021.4 | gofbc-2020a | avx2 |
| 29 | GROMACS.cuda | gromacs/2022.3 | gofbc-2020.1.403.114 | avx2 |
| 32 | GROMACS.cuda | gromacs/2023.2 | gofbfc-2020.1.403.114 | avx2 |
| 37 | GROMACS.cuda | gromacs/2024.1 | gofbfc-2023a | avx512 |
| 33 | GROMACS.cuda.mpi | gromacs/2023.2 | gofbfc-2020.1.403.114 | avx2 |
| 38 | GROMACS.cuda.mpi | gromacs/2024.1 | gofbfc-2023a | avx512 |
| 19 | GROMACS.mpi | gromacs/2021.2 | gomkl-2020.a | avx512 |
| 20 | GROMACS.mpi | gromacs/2021.4 | gofb-2020a | avx512 |
| 21 | GROMACS.mpi | gromacs/2021.4 | gofb-2020a | avx2 |
| 2 | NAMD2.cuda | namd-multicore/2.14 | iimklc-2020a | avx512 |
| 7 | NAMD2.cuda | namd-multicore/2.14 | iimklc-2020a | avx2 |
| 17 | NAMD2.cuda | namd-multicore/2.14 | iccifortcuda-2020.1.114 | avx2 |
| 23 | NAMD2.cuda.ofi | namd-ofi-smp/2.14 | iimklc-2020a | avx2 |
| 28 | NAMD2.cuda.ucx | namd-ucx-smp/2.14 | iccifortcuda-2020.1.114 | avx2 |
| 1 | NAMD2.omp | namd-multicore/2.14 | iimkl-2020a | avx512 |
| 8 | NAMD2.omp | namd-multicore/2.14 | iimkl-2020a | avx2 |
| 9 | NAMD2.ucx | namd-ucx/2.14 | iimkl-2020a | avx2 |
| 12 | NAMD2.ucx | namd-ucx/2.14 | iimkl-2020a | avx512 |
| 10 | NAMD3.cuda | binary_pack/3.0a9 | --- | - |
| 36 | NAMD3.cuda | binary_pack/3.0b3 | --- | - |
| 40 | NAMD3.cuda | binary_pack/3.0 | --- | - |
| 26 | OPENMM.cuda | openmm/7.7.0 | gofbc-2020.1.403.114 | avx512 |
| 27 | OPENMM.cuda | openmm/7.7.0 | gofbc-2020.1.403.114 | avx2 |
| 34 | OPENMM.cuda | openmm/8.0.0 | gofbc-2020.1.403.114 | avx2 |
| 35 | OPENMM.cuda | openmm/8.0.0 | gofbc-2020.1.403.114 | avx512 |
| 41 | OPENMM.cuda | openmm/8.1.1 | gofbc-2023a | avx2 |
| 3 | PMEMD.cuda | amber/20.9-20.15 | gomklc-2020a | avx512 |
| 13 | PMEMD.cuda | amber/20.12-20.15 | gofbc-2020.1.403.114 | avx2 |
| 15 | PMEMD.cuda | amber/20.12-20.15 | gofbc-2020.1.403.114 | avx512 |
| 11 | PMEMD.cuda.MPI | amber/20.9-20.15 | gomklc-2020a | avx512 |
| 14 | PMEMD.cuda.MPI | amber/20.12-20.15 | gofbc-2020.1.403.114 | avx2 |
| 16 | PMEMD.cuda.MPI | amber/20.12-20.15 | gofbc-2020.1.403.114 | avx512 |
| 4 | PMEMD.mpi | amber/20.9-20.15 | gomkl-2020a | avx512 |
| 5 | PMEMD.mpi | amber/20.9-20.15 | gomkl-2020a | avx2 |
| 24 | SANDER.QUICK.cuda | ambertools/21 | gofbc-2020.1.403.114. | avx2 |
| 30 | SANDER.QUICK.cuda | ambertools/23 | gofbc-2020.1.403.114 | avx2 |
| 25 | SANDER.QUICK.cuda.MPI | ambertools/21 | gofbc-2020.1.403.114 | avx2 |
| 31 | SANDER.QUICK.cuda.MPI | ambertools/23 | gofbc-2020.1.403.114 | avx2 |